1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfonylurea

C21H26ClN3O4S — CID 152746787

About 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfonylurea

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfonylurea (PubChem CID 152746787) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfonylurea.

Molecular Properties

• Compound Name: 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfonylurea
• PubChem CID: 152746787
• Molecular Formula: C21H26ClN3O4S
• Molecular Weight: 451.98 g/mol
• Exact Mass: 451.13
• IUPAC Name: 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfonylurea
• SMILES: CC(=NO)c1cccc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)c1
• InChI: InChI=1S/C21H26ClN3O4S/c1-12(2)18-10-16(22)11-19(13(3)4)20(18)23-21(26)25-30(28,29)17-8-6-7-15(9-17)14(5)24-27/h6-13,27H,1-5H3,(H2,23,25,26)
• InChIKey: OXPQAUKCBSOJDB-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 107.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.98
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfonylurea?

The IUPAC name of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfonylurea (CID 152746787) is 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfonylurea.

What is the SMILES notation for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfonylurea?

The canonical SMILES for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfonylurea is CC(=NO)c1cccc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)c1.

What is the InChIKey of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfonylurea?

The InChIKey is OXPQAUKCBSOJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4S/c1-12(2)18-10-16(22)11-19(13(3)4)20(18)23-21(26)25-30(28,29)17-8-6-7-15(9-17)14(5)24-27/h6-13,27H,1-5H3,(H2,23,25,26).

What are the key properties of 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfonylurea?

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfonylurea has a molecular weight of 451.98 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]sulfonylurea is sourced from PubChem (CID 152746787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).